Knowledge Management System of Northwest Institute of Plateau Biology, CAS
| Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors | |
| Cheng, Na1; Liu, Yongjun1,2; Zhang, Changqiao1 | |
| 2015-10-31 | |
| 发表期刊 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 卷号 | 134期号:12 |
| 文章类型 | Article |
| 摘要 | In this paper, ab initio MP2 calculations have been performed to study the traditional and halogen-shared halogen bonds formed by a series of doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) and YX (Y = HCC-, F3C-, HO-; X = Cl, Br, I). On the basis of our calculations, four halogen-bonded interaction modes, coded as MAl3 (-)-XY-1, MAl3 (-)-XY-2, MAl3 (-)-XY-3 and MAl3 (-)-XY-4, have been recognized for complexes of MAl3 (-)-XY. In particular, the configurations (configurations 2 and 3) of the HCCX- and F3CX-containing complexes display different arrangements from those of HOX-containing complexes. Although the most positive electrostatic potentials on the surfaces of X atoms in monomers of YX (Y = HCC-, F3C-, HO-; X = Cl, Br, I) are similar, the interaction strength of HOX-containing complex is much stronger than those of HCCX- and F3CX-containing complexes. Based on the AIM, NBO and ELF analyses, the halogen bonds in the HCCCl/Br- and F3CCl/Br-containing complexes belong to traditional halogen bonds, while those in SiAl3 (-)-BrCF3-1, GeAl3 (-)-BrCF3-1 and HCCI- and F3CI-containing complexes are halogen-shared halogen bonds. The halogen bonds in the HOX-containing complexes belong to covalent bonds or halogen-shared halogen bonds.; In this paper, ab initio MP2 calculations have been performed to study the traditional and halogen-shared halogen bonds formed by a series of doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) and YX (Y = HCC-, F3C-, HO-; X = Cl, Br, I). On the basis of our calculations, four halogen-bonded interaction modes, coded as MAl3 (-)-XY-1, MAl3 (-)-XY-2, MAl3 (-)-XY-3 and MAl3 (-)-XY-4, have been recognized for complexes of MAl3 (-)-XY. In particular, the configurations (configurations 2 and 3) of the HCCX- and F3CX-containing complexes display different arrangements from those of HOX-containing complexes. Although the most positive electrostatic potentials on the surfaces of X atoms in monomers of YX (Y = HCC-, F3C-, HO-; X = Cl, Br, I) are similar, the interaction strength of HOX-containing complex is much stronger than those of HCCX- and F3CX-containing complexes. Based on the AIM, NBO and ELF analyses, the halogen bonds in the HCCCl/Br- and F3CCl/Br-containing complexes belong to traditional halogen bonds, while those in SiAl3 (-)-BrCF3-1, GeAl3 (-)-BrCF3-1 and HCCI- and F3CI-containing complexes are halogen-shared halogen bonds. The halogen bonds in the HOX-containing complexes belong to covalent bonds or halogen-shared halogen bonds. |
| 关键词 | Halogen Bonds Hydrogen Bonds Mp2 Aim Analysis Aromatic Clusters Mal3- |
| WOS标题词 | Science & Technology ; Physical Sciences |
| DOI | 10.1007/s00214-015-1752-1 |
| 关键词[WOS] | HYPOHALOUS ACIDS ; HYDROGEN-BONDS ; TOPOLOGICAL ANALYSIS ; ELECTRON-DENSITY ; CSD SEARCH ; COMPLEXES ; CL ; CN ; BR ; CHARACTER |
| 收录类别 | SCI |
| 语种 | 英语 |
| 项目资助者 | Natural Science Foundation of China(21373125 ; 21573127) |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| WOS记录号 | WOS:000363952900001 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://210.75.249.4/handle/363003/5492 |
| 专题 | 中国科学院西北高原生物研究所 |
| 作者单位 | 1.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Northwest Inst Plateau Biol, Key Lab Tibetan Med Res, Xining 810001, Qinghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Na,Liu, Yongjun,Zhang, Changqiao. Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors[J]. THEORETICAL CHEMISTRY ACCOUNTS,2015,134(12). |
| APA | Cheng, Na,Liu, Yongjun,&Zhang, Changqiao.(2015).Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors.THEORETICAL CHEMISTRY ACCOUNTS,134(12). |
| MLA | Cheng, Na,et al."Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors".THEORETICAL CHEMISTRY ACCOUNTS 134.12(2015). |
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